# generated using pymatgen data_Ba14Ir8(PdO11)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20827210 _cell_length_b 10.20827210 _cell_length_c 30.78915000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000067 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba14Ir8(PdO11)3 _chemical_formula_sum 'Ba42 Ir24 Pd9 O99' _cell_volume 2778.64332919 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.34975600 0.00000000 1.0 Ba Ba1 1 0.99970000 0.64966100 0.35952100 1.0 Ba Ba2 1 0.01537500 0.33312400 0.57063200 1.0 Ba Ba3 1 0.67050700 0.00000000 0.50000000 1.0 Ba Ba4 1 0.00030000 0.64996100 0.64047900 1.0 Ba Ba5 1 0.68153300 0.66757900 0.71067700 1.0 Ba Ba6 1 0.99841700 0.66785300 0.78437300 1.0 Ba Ba7 1 0.66757900 0.68153300 0.28932300 1.0 Ba Ba8 1 0.31846700 0.98604600 0.28932300 1.0 Ba Ba9 1 0.33111900 0.31541500 0.07030400 1.0 Ba Ba10 1 0.01395400 0.33242100 0.28932300 1.0 Ba Ba11 1 0.33056400 0.33214700 0.21562700 1.0 Ba Ba12 1 0.66888100 0.98429600 0.92969600 1.0 Ba Ba13 1 0.64966100 0.99970000 0.64047900 1.0 Ba Ba14 1 0.99765100 0.32956100 0.14370900 1.0 Ba Ba15 1 0.66785300 0.99841700 0.21562700 1.0 Ba Ba16 1 0.35003900 0.35033900 0.64047900 1.0 Ba Ba17 1 0.66687600 0.68225000 0.57063200 1.0 Ba Ba18 1 0.35033900 0.35003900 0.35952100 1.0 Ba Ba19 1 0.66943600 0.00158300 0.78437300 1.0 Ba Ba20 1 0.33242100 0.01395400 0.71067700 1.0 Ba Ba21 1 0.00158300 0.66943600 0.21562700 1.0 Ba Ba22 1 0.33191000 0.00234900 0.14370900 1.0 Ba Ba23 1 0.65024400 0.65024400 0.00000000 1.0 Ba Ba24 1 0.31775000 0.98462500 0.57063200 1.0 Ba Ba25 1 0.00234900 0.33191000 0.85629100 1.0 Ba Ba26 1 0.66809000 0.67043900 0.85629100 1.0 Ba Ba27 1 0.64996100 0.00030000 0.35952100 1.0 Ba Ba28 1 0.32949300 0.32949300 0.50000000 1.0 Ba Ba29 1 0.34975600 0.00000000 0.00000000 1.0 Ba Ba30 1 0.98604600 0.31846700 0.71067700 1.0 Ba Ba31 1 0.01570400 0.68458500 0.92969600 1.0 Ba Ba32 1 0.33214700 0.33056400 0.78437300 1.0 Ba Ba33 1 0.32956100 0.99765100 0.85629100 1.0 Ba Ba34 1 0.98429600 0.66888100 0.07030400 1.0 Ba Ba35 1 0.68458500 0.01570400 0.07030400 1.0 Ba Ba36 1 0.68225000 0.66687600 0.42936800 1.0 Ba Ba37 1 0.31541500 0.33111900 0.92969600 1.0 Ba Ba38 1 0.33312400 0.01537500 0.42936800 1.0 Ba Ba39 1 0.67043900 0.66809000 0.14370900 1.0 Ba Ba40 1 0.98462500 0.31775000 0.42936800 1.0 Ba Ba41 1 0.00000000 0.67050700 0.50000000 1.0 Ir Ir42 1 0.00000000 0.00000000 0.90287600 1.0 Ir Ir43 1 0.66666700 0.33333300 0.75288200 1.0 Ir Ir44 1 0.66666700 0.33333300 0.02825900 1.0 Ir Ir45 1 0.00000000 0.00000000 0.18060000 1.0 Ir Ir46 1 0.00000000 0.00000000 0.81940000 1.0 Ir Ir47 1 0.00000000 0.00000000 0.09712400 1.0 Ir Ir48 1 0.66666700 0.33333300 0.66993500 1.0 Ir Ir49 1 0.33333300 0.66666700 0.97174100 1.0 Ir Ir50 1 0.33333300 0.66666700 0.16304100 1.0 Ir Ir51 1 0.33333300 0.66666700 0.61024600 1.0 Ir Ir52 1 0.66666700 0.33333300 0.38975400 1.0 Ir Ir53 1 0.33333300 0.66666700 0.88859900 1.0 Ir Ir54 1 0.00000000 0.00000000 0.26358100 1.0 Ir Ir55 1 0.33333300 0.66666700 0.33006500 1.0 Ir Ir56 1 0.66666700 0.33333300 0.11140100 1.0 Ir Ir57 1 0.66666700 0.33333300 0.19530900 1.0 Ir Ir58 1 0.00000000 0.00000000 0.73641900 1.0 Ir Ir59 1 0.33333300 0.66666700 0.24711800 1.0 Ir Ir60 1 0.66666700 0.33333300 0.47695300 1.0 Ir Ir61 1 0.66666700 0.33333300 0.83695900 1.0 Ir Ir62 1 0.33333300 0.66666700 0.80469100 1.0 Ir Ir63 1 0.00000000 0.00000000 0.45707600 1.0 Ir Ir64 1 0.33333300 0.66666700 0.52304700 1.0 Ir Ir65 1 0.00000000 0.00000000 0.54292400 1.0 Pd Pd66 1 0.00000000 0.00000000 0.36029300 1.0 Pd Pd67 1 0.00000000 0.00000000 0.63970700 1.0 Pd Pd68 1 0.66666700 0.33333300 0.29236500 1.0 Pd Pd69 1 0.33333300 0.66666700 0.42597500 1.0 Pd Pd70 1 0.66666700 0.33333300 0.93291200 1.0 Pd Pd71 1 0.00000000 0.00000000 0.00000000 1.0 Pd Pd72 1 0.33333300 0.66666700 0.70763500 1.0 Pd Pd73 1 0.33333300 0.66666700 0.06708800 1.0 Pd Pd74 1 0.66666700 0.33333300 0.57402500 1.0 O O75 1 0.15237200 0.16031100 0.41820500 1.0 O O76 1 0.00000000 0.15833200 0.50000000 1.0 O O77 1 0.83361900 0.34278800 0.07072600 1.0 O O78 1 0.18470500 0.67029600 0.12345300 1.0 O O79 1 0.67680100 0.18340300 0.98915100 1.0 O O80 1 0.84762800 0.00793900 0.58179500 1.0 O O81 1 0.34278800 0.83361900 0.92927400 1.0 O O82 1 0.34030500 0.50806400 0.28761700 1.0 O O83 1 0.82125200 0.33905600 0.51629100 1.0 O O84 1 0.67607900 0.49470800 0.63122200 1.0 O O85 1 0.51780500 0.17874800 0.51629100 1.0 O O86 1 0.49193600 0.83224100 0.28761700 1.0 O O87 1 0.83879100 0.99782300 0.85973600 1.0 O O88 1 0.50916900 0.16638100 0.07072600 1.0 O O89 1 0.33275600 0.82496800 0.20645800 1.0 O O90 1 0.83224100 0.49193600 0.71238300 1.0 O O91 1 0.18137100 0.50529200 0.36877800 1.0 O O92 1 0.66094400 0.48219500 0.51629100 1.0 O O93 1 0.65969500 0.16775900 0.71238300 1.0 O O94 1 0.17909600 0.52037200 0.76530300 1.0 O O95 1 0.48559000 0.81529500 0.12345300 1.0 O O96 1 0.49470800 0.67607900 0.36877800 1.0 O O97 1 0.50529200 0.18137100 0.63122200 1.0 O O98 1 0.17503200 0.50778800 0.20645800 1.0 O O99 1 0.00079000 0.16064400 0.22051600 1.0 O O100 1 0.16120900 0.15903200 0.14026400 1.0 O O101 1 0.47962800 0.65872400 0.76530300 1.0 O O102 1 0.32774800 0.50520900 0.84839700 1.0 O O103 1 0.18340300 0.67680100 0.01084900 1.0 O O104 1 0.65872400 0.47962800 0.23469700 1.0 O O105 1 0.50660200 0.32319900 0.98915100 1.0 O O106 1 0.65721200 0.49083100 0.07072600 1.0 O O107 1 0.16064400 0.00079000 0.77948400 1.0 O O108 1 0.49339800 0.81659700 0.01084900 1.0 O O109 1 0.49083100 0.65721200 0.92927400 1.0 O O110 1 0.00731300 0.15775000 0.05772600 1.0 O O111 1 0.82090400 0.34127600 0.23469700 1.0 O O112 1 0.18268300 0.50886700 0.64991900 1.0 O O113 1 0.49113300 0.67381600 0.64991900 1.0 O O114 1 0.00793900 0.84762800 0.41820500 1.0 O O115 1 0.84166800 0.84166800 0.50000000 1.0 O O116 1 0.17746100 0.67225200 0.84839700 1.0 O O117 1 0.32392100 0.81862900 0.36877800 1.0 O O118 1 0.15903200 0.16120900 0.85973600 1.0 O O119 1 0.51441000 0.32970400 0.87654700 1.0 O O120 1 0.32618400 0.81731700 0.64991900 1.0 O O121 1 0.49221200 0.66724400 0.20645800 1.0 O O122 1 0.50520900 0.32774800 0.15160300 1.0 O O123 1 0.00686700 0.84841400 0.69748100 1.0 O O124 1 0.81862900 0.32392100 0.63122200 1.0 O O125 1 0.32970400 0.51441000 0.12345300 1.0 O O126 1 0.84014500 0.83935600 0.77948400 1.0 O O127 1 0.82716100 0.49038100 0.43319000 1.0 O O128 1 0.15845300 0.15158600 0.30251900 1.0 O O129 1 0.50961900 0.33678100 0.43319000 1.0 O O130 1 0.66724400 0.49221200 0.79354200 1.0 O O131 1 0.17874800 0.51780500 0.48370900 1.0 O O132 1 0.33905600 0.82125200 0.48370900 1.0 O O133 1 0.84096800 0.00217700 0.14026400 1.0 O O134 1 0.66321900 0.17283900 0.43319000 1.0 O O135 1 0.50778800 0.17503200 0.79354200 1.0 O O136 1 0.33678100 0.50961900 0.56681000 1.0 O O137 1 0.81731700 0.32618400 0.35008100 1.0 O O138 1 0.15833200 0.00000000 0.50000000 1.0 O O139 1 0.16638100 0.50916900 0.92927400 1.0 O O140 1 0.67381600 0.49113300 0.35008100 1.0 O O141 1 0.81529500 0.48559000 0.87654700 1.0 O O142 1 0.84956300 0.84225000 0.94227400 1.0 O O143 1 0.34127600 0.82090400 0.76530300 1.0 O O144 1 0.50806400 0.34030500 0.71238300 1.0 O O145 1 0.84841400 0.00686700 0.30251900 1.0 O O146 1 0.15985500 0.99921000 0.22051600 1.0 O O147 1 0.15775000 0.00731300 0.94227400 1.0 O O148 1 0.84154700 0.99313300 0.69748100 1.0 O O149 1 0.99206100 0.83968900 0.58179500 1.0 O O150 1 0.82496800 0.33275600 0.79354200 1.0 O O151 1 0.67225200 0.17746100 0.15160300 1.0 O O152 1 0.32319900 0.50660200 0.01084900 1.0 O O153 1 0.50886700 0.18268300 0.35008100 1.0 O O154 1 0.67029600 0.18470500 0.87654700 1.0 O O155 1 0.16775900 0.65969500 0.28761700 1.0 O O156 1 0.49479100 0.82253900 0.84839700 1.0 O O157 1 0.52037200 0.17909600 0.23469700 1.0 O O158 1 0.83935600 0.84014500 0.22051600 1.0 O O159 1 0.99782300 0.83879100 0.14026400 1.0 O O160 1 0.15043700 0.99268700 0.05772600 1.0 O O161 1 0.99921000 0.15985500 0.77948400 1.0 O O162 1 0.49038100 0.82716100 0.56681000 1.0 O O163 1 0.00217700 0.84096800 0.85973600 1.0 O O164 1 0.99313300 0.84154700 0.30251900 1.0 O O165 1 0.16031100 0.15237200 0.58179500 1.0 O O166 1 0.82253900 0.49479100 0.15160300 1.0 O O167 1 0.15158600 0.15845300 0.69748100 1.0 O O168 1 0.84225000 0.84956300 0.05772600 1.0 O O169 1 0.17283900 0.66321900 0.56681000 1.0 O O170 1 0.48219500 0.66094400 0.48370900 1.0 O O171 1 0.99268700 0.15043700 0.94227400 1.0 O O172 1 0.81659700 0.49339800 0.98915100 1.0 O O173 1 0.83968900 0.99206100 0.41820500 1.0